title: Ligand field parameters and the ground state of Fe(II) phthalocyanine.
abstract: A judicious analysis of previously published experimental data leads one to conclude that the ground state of iron(II) phthalocyanine is an orbitally degenerate spin triplet a(1g)(2) e(g)(↑↓↑) b(2g)(↑) ((3)Eg). The ligand field parameters, in relation to Racah's C, are approximately as follows: B20∕C = 0.84, B40∕C = 0.0074. The uniqueness of this result is demonstrated by means of a special diagram in the B20∕C - B40∕C plane (under additional conditions that B44∕B40 = 35∕3 and B∕C = 0.227). The system is in a strong-ligand-field regime, which enables the use of single-determinant techniques corrected for correlations within the 3d shell of Fe.
authors.affiliation: Institut für Materialwissenschaft, TU Darmstadt, 64287 Darmstadt, Germany.
authors.forename: M D
authors.initials: MD
authors.lastname: Kuz'min
authors.forename: A
authors.initials: A
authors.lastname: Savoyant
authors.forename: R
authors.initials: R
authors.lastname: Hayn
mesh_terms: D005296:Ferrous Compounds / Q000737:chemistry*; D007211:Indoles / Q000737:chemistry*; D054833:Isoindoles; D008024:Ligands; D011789:Quantum Theory
chemical_list: D005296:Ferrous Compounds; D007211:Indoles; D054833:Isoindoles; D008024:Ligands; C013647:phthalocyanine